Related papers: Four center integrals for Coulomb interactions in …
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously…
We present a full derivation of the interaction Hamiltonian for holes in silicon within the six-band envelope-function scheme, which appropriately describes the valence band close to the $\boldsymbol{\Gamma}$ point. The full structure of…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
We demonstrate that in semiconductor quantum dots wave functions probed by imaging techniques based on local tunneling spectroscopies like STM show characteristic signatures of electron-electron Coulomb correlation. We predict that such…
Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…
We report a variational calculation of ground state energies and radii for 4He_N droplets (3 \leq N \leq 40), using the atom-atom interaction HFD-B(HE). The trial wave function has a simple structure, combining two- and three-body…
The Coulomb corrections to the helicity amplitudes of high-energy photon splitting are examined. The consideration is based on the amplitudes obtained exactly in the parameter Z\alpha within the quasiclassical approach valid for small…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
We present improved wave functions for the ground state, Laughlin quasihole and quasiparticle excitations of the fractional quantum Hall effect. These depend explicitly on the effective strength of Coulomb interaction and reproduce…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Many-body Coulomb interactions drastically modify the optical response of highly doped semiconductor quantum wells leading to a merger of all intersubband transition resonances into one sharp peak at the frequency substantially higher than…
The contour integrals, occurring in the arbitrary-order phase-integral quantization conditions given in a previous paper, are in the first- and third-order approximations expressed in terms of complete elliptic integrals in the case that…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…